4-(2,5-dimethylpyrrol-1-yl)-N-[(Z)-(2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylideneamino]benzamide

C29H36N4O — CID 50862171

IUPAC4-(2,5-dimethylpyrrol-1-yl)-N-[(Z)-(2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylideneamino]benzamide
SMILESCCCN1c2ccc(/C=N\NC(=O)c3ccc(-n4c(C)ccc4C)cc3)cc2C(C)CC1(C)C
InChIInChI=1S/C29H36N4O/c1-7-16-32-27-15-10-23(17-26(27)20(2)18-29(32,5)6)19-30-31-28(34)24-11-13-25(14-12-24)33-21(3)8-9-22(33)4/h8-15,17,19-20H,7,16,18H2,1-6H3,(H,31,34)/b30-19-
InChIKeyLCOFVSGEUVZHSQ-FSGOGVSDSA-N
MW456.63 g/mol
LogP6.36
Rot. Bonds6

About 4-(2,5-dimethylpyrrol-1-yl)-N-[(Z)-(2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylideneamino]benzamide

4-(2,5-dimethylpyrrol-1-yl)-N-[(Z)-(2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylideneamino]benzamide (PubChem CID 50862171) has the molecular formula C29H36N4O and a molecular weight of 456.63 g/mol. Its IUPAC name is 4-(2,5-dimethylpyrrol-1-yl)-N-[(Z)-(2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylideneamino]benzamide.

Molecular Properties

Compound Name4-(2,5-dimethylpyrrol-1-yl)-N-[(Z)-(2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylideneamino]benzamide
PubChem CID50862171
Molecular FormulaC29H36N4O
Molecular Weight456.63 g/mol
Exact Mass456.29
IUPAC Name4-(2,5-dimethylpyrrol-1-yl)-N-[(Z)-(2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylideneamino]benzamide
SMILESCCCN1c2ccc(/C=N\NC(=O)c3ccc(-n4c(C)ccc4C)cc3)cc2C(C)CC1(C)C
InChIInChI=1S/C29H36N4O/c1-7-16-32-27-15-10-23(17-26(27)20(2)18-29(32,5)6)19-30-31-28(34)24-11-13-25(14-12-24)33-21(3)8-9-22(33)4/h8-15,17,19-20H,7,16,18H2,1-6H3,(H,31,34)/b30-19-
InChIKeyLCOFVSGEUVZHSQ-FSGOGVSDSA-N
XLogP6.36
TPSA49.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.63
LogP ≤ 56.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-methoxy-N-[(Z)-(2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylideneamino]benzamide
CID 50862187
N-[(Z)-(2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylideneamino]naphthalene-2-carboxamide
CID 50862138
N-[(Z)-(1-ethyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylideneamino]-4-hydroxybenzamide
CID 50860149
4-methyl-N-[(Z)-(1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylideneamino]benzamide
CID 50858351
2-methoxy-4-methyl-N-[(Z)-(2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylideneamino]benzamide
CID 50862125
1-phenyl-3-[(E)-(2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylideneamino]urea
CID 50862117
2-pyrrol-1-yl-N-[(Z)-(2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylideneamino]benzamide
CID 50862180
4-fluoro-N-[(Z)-[(4R)-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylideneamino]benzamide
CID 99885492
4-chloro-N-[(Z)-[(4S)-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylideneamino]benzamide
CID 99885631
4-chloro-N-[(E)-(1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylideneamino]benzamide
CID 133170286
3-bromo-N-[(E)-(1-ethyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylideneamino]benzamide
CID 133170363
2-(4-chlorophenoxy)-N-[(Z)-(2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylideneamino]acetamide
CID 50862123

Frequently Asked Questions

What is the IUPAC name of 4-(2,5-dimethylpyrrol-1-yl)-N-[(Z)-(2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylideneamino]benzamide?
The IUPAC name of 4-(2,5-dimethylpyrrol-1-yl)-N-[(Z)-(2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylideneamino]benzamide (CID 50862171) is 4-(2,5-dimethylpyrrol-1-yl)-N-[(Z)-(2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylideneamino]benzamide.
What is the SMILES notation for 4-(2,5-dimethylpyrrol-1-yl)-N-[(Z)-(2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylideneamino]benzamide?
The canonical SMILES for 4-(2,5-dimethylpyrrol-1-yl)-N-[(Z)-(2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylideneamino]benzamide is CCCN1c2ccc(/C=N\NC(=O)c3ccc(-n4c(C)ccc4C)cc3)cc2C(C)CC1(C)C.
What is the InChIKey of 4-(2,5-dimethylpyrrol-1-yl)-N-[(Z)-(2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylideneamino]benzamide?
The InChIKey is LCOFVSGEUVZHSQ-FSGOGVSDSA-N. The full InChI is InChI=1S/C29H36N4O/c1-7-16-32-27-15-10-23(17-26(27)20(2)18-29(32,5)6)19-30-31-28(34)24-11-13-25(14-12-24)33-21(3)8-9-22(33)4/h8-15,17,19-20H,7,16,18H2,1-6H3,(H,31,34)/b30-19-.
What are the key properties of 4-(2,5-dimethylpyrrol-1-yl)-N-[(Z)-(2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylideneamino]benzamide?
4-(2,5-dimethylpyrrol-1-yl)-N-[(Z)-(2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylideneamino]benzamide has a molecular weight of 456.63 g/mol, XLogP of 6.36, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,5-dimethylpyrrol-1-yl)-N-[(Z)-(2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylideneamino]benzamide is sourced from PubChem (CID 50862171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).